4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

C21H26N6O3 — CID 119065718

IUPAC4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCOc1cccc(-c2noc(CCCC(=O)N3CCC(c4n[nH]c(C)n4)CC3)n2)c1
InChIInChI=1S/C21H26N6O3/c1-14-22-20(25-24-14)15-9-11-27(12-10-15)19(28)8-4-7-18-23-21(26-30-18)16-5-3-6-17(13-16)29-2/h3,5-6,13,15H,4,7-12H2,1-2H3,(H,22,24,25)
InChIKeyAWALCWRWGNWTLF-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.90
Rot. Bonds7

About 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 119065718) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID119065718
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCOc1cccc(-c2noc(CCCC(=O)N3CCC(c4n[nH]c(C)n4)CC3)n2)c1
InChIInChI=1S/C21H26N6O3/c1-14-22-20(25-24-14)15-9-11-27(12-10-15)19(28)8-4-7-18-23-21(26-30-18)16-5-3-6-17(13-16)29-2/h3,5-6,13,15H,4,7-12H2,1-2H3,(H,22,24,25)
InChIKeyAWALCWRWGNWTLF-UHFFFAOYSA-N
XLogP2.90
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]decan-1-one
CID 3309254
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
N-cyclopentyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 23605832
N-cyclohexyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 23605831
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 3986226
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16598269
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934
(1S,8R)-9-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822449
3-[1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5154956

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 119065718) is 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is COc1cccc(-c2noc(CCCC(=O)N3CCC(c4n[nH]c(C)n4)CC3)n2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is AWALCWRWGNWTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14-22-20(25-24-14)15-9-11-27(12-10-15)19(28)8-4-7-18-23-21(26-30-18)16-5-3-6-17(13-16)29-2/h3,5-6,13,15H,4,7-12H2,1-2H3,(H,22,24,25).
What are the key properties of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 410.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119065718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).